PC-Compounds ::= { { id { id cid 49778595 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { cl, s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 14, 12, 16, 11, 17, 13, 21, 36, 8, 13, 24, 10, 12, 9, 22, 23, 14, 15, 13, 16, 12, 25, 26, 18, 19, 27, 30, 21, 28, 29, 20, 31, 20, 32, 33, 34, 35 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 26139, 10, -4 }, { -27713, 10, -4 }, { -46519, 10, -4 }, { 1311, 10, -3 }, { -62849, 10, -4 }, { 11077, 10, -4 }, { -13789, 10, -4 }, { 23893, 10, -4 }, { 35102, 10, -4 }, { -649, 10, -3 }, { -35598, 10, -4 }, { -25151, 10, -4 }, { 6874, 10, -4 }, { 36857, 10, -4 }, { 43927, 10, -4 }, { -12395, 10, -4 }, { -56744, 10, -4 }, { 4744, 10, -3 }, { 54511, 10, -4 }, { 56268, 10, -4 }, { -67949, 10, -4 }, { 22795, 10, -4 }, { 25847, 10, -4 }, { 5248, 10, -4 }, { -39141, 10, -4 }, { -31392, 10, -4 }, { 42706, 10, -4 }, { -6059, 10, -3 }, { -52586, 10, -4 }, { -865, 10, -3 }, { 48946, 10, -4 }, { 61382, 10, -4 }, { 64508, 10, -4 }, { -76063, 10, -4 }, { -71847, 10, -4 }, { -70245, 10, -4 } }, y { { 28827, 10, -4 }, { -22751, 10, -4 }, { 3356, 10, -4 }, { -2304, 10, -3 }, { 15842, 10, -4 }, { 39, 10, -4 }, { -2425, 10, -4 }, { 271, 10, -3 }, { 3901, 10, -4 }, { -13815, 10, -4 }, { 3579, 10, -4 }, { -5928, 10, -4 }, { -12776, 10, -4 }, { 15365, 10, -4 }, { -6821, 10, -4 }, { -25771, 10, -4 }, { 12384, 10, -4 }, { 16109, 10, -4 }, { -6076, 10, -4 }, { 5388, 10, -4 }, { 11903, 10, -4 }, { 11849, 10, -4 }, { -533, 10, -3 }, { 7957, 10, -4 }, { 1059, 10, -4 }, { 13703, 10, -4 }, { -15837, 10, -4 }, { 9612, 10, -4 }, { 22519, 10, -4 }, { -35843, 10, -4 }, { 24971, 10, -4 }, { -14425, 10, -4 }, { 5965, 10, -4 }, { 18678, 10, -4 }, { 1722, 10, -4 }, { 15425, 10, -4 } }, z { { 27, 10, -4 }, { 10111, 10, -4 }, { 3105, 10, -4 }, { -948, 10, -3 }, { -15864, 10, -4 }, { -9671, 10, -4 }, { 2286, 10, -4 }, { -16194, 10, -4 }, { -6378, 10, -4 }, { -504, 10, -4 }, { 12279, 10, -4 }, { 7892, 10, -4 }, { -6909, 10, -4 }, { 137, 10, -3 }, { -5069, 10, -4 }, { 3013, 10, -4 }, { 7024, 10, -4 }, { 10426, 10, -4 }, { 3987, 10, -4 }, { 11735, 10, -4 }, { -3184, 10, -4 }, { -22132, 10, -4 }, { -23398, 10, -4 }, { -7109, 10, -4 }, { 2235, 10, -3 }, { 12619, 10, -4 }, { -11014, 10, -4 }, { 169, 10, -2 }, { 7457, 10, -4 }, { 1837, 10, -4 }, { 16539, 10, -4 }, { 5009, 10, -4 }, { 18787, 10, -4 }, { -371, 10, -4 }, { -4159, 10, -4 }, { -22163, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78FA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 333918, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40601, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10674148 151 15936694779572740944", "10928967 22 12108059062898272968", "11089746 13 18410572885808745423", "11135609 149 17556019087005312046", "11186622 174 18339640036379319970", "11211813 89 18409454649131361686", "11961588 58 17489580173705980119", "12107183 9 18335415747507969434", "12403259 118 18267866258191063874", "12596602 18 14707506801424177917", "12633257 1 18335702780024699896", "12670546 177 10879727463585740482", "12778500 126 17168419363956713504", "13103583 49 14923952253905068089", "13402501 40 18408601440218084389", "13533116 47 18269277863617793318", "13673619 4 11241968178841733110", "14223995 32 18044085761994322349", "14251732 14 11959729374028194659", "14251758 9 17458339745293396295", "14251764 30 8214146261170509113", "14251764 38 18197217164239135781", "14617045 38 8430312441766812241", "14840074 17 11386370348511995601", "15003188 100 18342459248917939325", "15142383 8 17748821909028207324", "15238133 3 18262524809872128188", "15537594 2 11314310580761744769", "20157964 124 17988927747157198198", "20567600 254 18260824865831478061", "20715895 44 18343305855227338097", "21315763 76 18272934916595711961", "21344244 181 13045942357839430496", "21403212 168 18335973182459774714", "21475661 188 18411703226769846360", "21774942 28 17773036354543383105", "21859007 373 17605266281923089975", "22765269 38 18343861121779477241", "22950370 63 10737279147558205999", "23016692 55 9151172056525320371", "235170 7 12535082875104424544", "23559900 14 18128562451605078182", "2767999 5 18410012118115545781", "2838139 119 18272088262930896369", "312425 54 14418143945412422369", "351380 180 18343868826729208232", "439807 62 9871484109371060297", "445580 126 18261393292195658713", "465052 167 12468359050685331792", "5104073 3 17822857618577893040", "5207 217 14117511056381382966", "53917941 68 18410849980663100063", "54039377 194 12035992570653536864", "57724786 102 17822578329745239820", "59755656 215 18336271119998671166", "7918774 8 10663815321773414917", "8217 86 11455884776444186157", "8509985 295 18410013243328483656", "9981440 41 18334303080517354411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41032, 10, -2 }, { 1556, 10, -2 }, { 264, 10, -2 }, { 128, 10, -2 }, { 1375, 10, -2 }, { 21, 10, -2 }, { -17, 10, -2 }, { -957, 10, -2 }, { 154, 10, -2 }, { 73, 10, -2 }, { 7, 10, -2 }, { 2, 10, -2 }, { -12, 10, -2 }, { 153, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 833614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 42, 69, 107, 22, 98, 101, 9, 76, 97, 87, 63, 90, 39, 75, 40, 106, 30, 105, 96, 99, 62, 93, 94, 104, 10, 15, 100, 32, 103, 60, 73, 95, 86, 82, 79, 49, 89, 66, 44, 102, 77, 13, 2, 18, 11, 92, 55, 50, 27, 51, 38, 52, 59, 78, 58, 91, 8, 83, 70, 65, 41, 84, 88, 108, 24, 61, 21, 68, 12, 67, 23, 85, 57, 74, 36, 80, 45, 71, 16, 56, 46, 43, 53, 72, 17, 35, 5, 28, 3, 37, 64, 7, 19, 54, 4, 47, 14, 109, 48, 33, 25, 34, 31, 6, 26, 20, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.14", "11 0.46", "12 0.2", "13 0.72", "14 0.18", "15 -0.15", "16 -0.11", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.28", "24 0.37", "27 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.4", "4 -0.57", "5 -0.68", "6 -0.73", "7 -0.57", "8 0.44", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 2 7 10 12 16 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }